benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

C27H41NO6 — CID 163263275

IUPACbenzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESC[C@H]1CN(C(=O)CCCCC(=O)OCc2ccccc2)C(COC(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H41NO6/c1-19-16-28(21(18-32-26(2,3)4)25-24(19)33-27(5,6)34-25)22(29)14-10-11-15-23(30)31-17-20-12-8-7-9-13-20/h7-9,12-13,19,21,24-25H,10-11,14-18H2,1-6H3/t19-,21?,24+,25-/m0/s1
InChIKeyLYGIABICPSWXAM-FIPPTWHASA-N
MW475.63 g/mol
LogP4.47
Rot. Bonds9

About benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (PubChem CID 163263275) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
PubChem CID163263275
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Namebenzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESC[C@H]1CN(C(=O)CCCCC(=O)OCc2ccccc2)C(COC(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H41NO6/c1-19-16-28(21(18-32-26(2,3)4)25-24(19)33-27(5,6)34-25)22(29)14-10-11-15-23(30)31-17-20-12-8-7-9-13-20/h7-9,12-13,19,21,24-25H,10-11,14-18H2,1-6H3/t19-,21?,24+,25-/m0/s1
InChIKeyLYGIABICPSWXAM-FIPPTWHASA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The IUPAC name of benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (CID 163263275) is benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is C[C@H]1CN(C(=O)CCCCC(=O)OCc2ccccc2)C(COC(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The InChIKey is LYGIABICPSWXAM-FIPPTWHASA-N. The full InChI is InChI=1S/C27H41NO6/c1-19-16-28(21(18-32-26(2,3)4)25-24(19)33-27(5,6)34-25)22(29)14-10-11-15-23(30)31-17-20-12-8-7-9-13-20/h7-9,12-13,19,21,24-25H,10-11,14-18H2,1-6H3/t19-,21?,24+,25-/m0/s1.
What are the key properties of benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate has a molecular weight of 475.63 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3aS,7S,7aR)-2,2,7-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is sourced from PubChem (CID 163263275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).